Spectrum CCMSLIB00000077224 for Apigetrin

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
578-74-5
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
C21H20O10
432.10564683999996
O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4
KMOUJOKENFFTPU-QNDFHXLGSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
432.106
-1
f.rsilva/gnps_Apigetrin_negMSMS_431.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
negative
0.6531111170547066
0.24747894247144758
431.094
[M-H]-
10.138948813898292 ppm
-0.004370839999978671 Da